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Molecular insight into the micro-behaviors of CH4 and CO2 in montmorillonite slit-nanopores.
- Source :
- Molecular Simulation; Sep2017, Vol. 43 Issue 13, p1004-1011, 8p
- Publication Year :
- 2017
-
Abstract
- The Grand Canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulation methods were used to investigate the adsorption and diffusion properties of CH<subscript>4</subscript> and CO<subscript>2</subscript> in montmorillonite slit-nanopores. It is found that, both CH<subscript>4</subscript> and CO<subscript>2</subscript> could adsorb closely onto the pore surface, while different adsorption states occur for CH<subscript>4</subscript> and CO<subscript>2</subscript>, respectively, in montmorillonite slit-nanopores. Competitive adsorption of CO<subscript>2</subscript> over CH<subscript>4</subscript> exists in montmorillonite slit-nanopores, especially at the lower pressures, which is attributed to the different interaction intensity between the CH<subscript>4</subscript>-CO<subscript>2</subscript> molecules and the pore surface. The diffusion coefficients of CH<subscript>4</subscript> and CO<subscript>2</subscript> both decrease with the enhanced pressures, while the CO<subscript>2</subscript> has a relative weak diffusion coefficient comparing with CH<subscript>4</subscript>. A well displacement of the residual CH<subscript>4</subscript> by CO<subscript>2</subscript> in montmorillonite slit-nanopores was investigated, which is found that the displacement efficiency increases with the enhanced bulk pressures. It was determined that, the CO<subscript>2</subscript> can be captured and reserved in the montmorillonite slit-nanopores during the displacement, and the sequestration amount of CO<subscript>2</subscript> gets enhanced with the bulk pressure increasing. This study provides micro-behaviours of CH<subscript>4</subscript> and CO<subscript>2</subscript> in montmorillonite slit-nanopores, for the purpose to give out useful guidance for enhancing shale gas extraction by injecting CO<subscript>2</subscript>. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 08927022
- Volume :
- 43
- Issue :
- 13
- Database :
- Complementary Index
- Journal :
- Molecular Simulation
- Publication Type :
- Academic Journal
- Accession number :
- 125845512
- Full Text :
- https://doi.org/10.1080/08927022.2017.1328553